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CHEMDIV-ZINC04791634

 MMsINC code: MMs00956287
Type: Neutral
Formula: C25H24N6O3
SMILES:   O=C1N(CCc2ccccc2)C(=O)Nc2c1ccc(c2)C(=O)N1CCN(CC1)c1ncccn1
InChI:   InChI=1/C25H24N6O3/c32-22(29-13-15-30(16-14-29)24-26-10-4-11-27-24)19-7-8-20-21(17-19)28-25(34)31(23(20)33)12-9-18-5-2-1-3-6-18/h1-8,10-11,17H,9,12-16H2,(H,28,34)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=114.801 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 456.506 g/mol  logS: -5.07661  SlogP: 2.66937  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.042274  Sterimol/B1: 3.30418  Sterimol/B2: 4.11773  Sterimol/B3: 4.63141
  Sterimol/B4: 6.56339  Sterimol/L: 22.7737 
 
 Surface and Volume Properties
  Accessible surface: 740.744  Positive charged surface: 507.514  Negative charged surface: 233.23  Volume: 424.375
  Hydrophobic surface: 583.574  Hydrophilic surface: 157.17
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.